2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

C30H36Cl2N2O4 — CID 70175037

About 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70175037) has the molecular formula C30H36Cl2N2O4 and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175037
• Molecular Formula: C30H36Cl2N2O4
• Molecular Weight: 559.53 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4c(Cl)cccc4Cl)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C30H36Cl2N2O4/c1-38-22-9-10-28-25(18-22)23(12-14-33-28)29(35)11-8-20-13-16-34(19-21(20)17-30(36)37)15-3-2-5-24-26(31)6-4-7-27(24)32/h4,6-7,9-10,12,14,18,20-21,29,35H,2-3,5,8,11,13,15-17,19H2,1H3,(H,36,37)/t20?,21-,29-/m0/s1
• InChIKey: QLVIBAYQOPODNV-IFTDKICYSA-N
• XLogP: 6.80
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70175037) is 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4c(Cl)cccc4Cl)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is QLVIBAYQOPODNV-IFTDKICYSA-N. The full InChI is InChI=1S/C30H36Cl2N2O4/c1-38-22-9-10-28-25(18-22)23(12-14-33-28)29(35)11-8-20-13-16-34(19-21(20)17-30(36)37)15-3-2-5-24-26(31)6-4-7-27(24)32/h4,6-7,9-10,12,14,18,20-21,29,35H,2-3,5,8,11,13,15-17,19H2,1H3,(H,36,37)/t20?,21-,29-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 559.53 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[4-(2,6-dichlorophenyl)butyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).